ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate

C17H28N2O4 — CID 17082527

IUPACethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate
SMILESCCCCN1CC(C(=O)N2CCC(C(=O)OCC)CC2)CC1=O
InChIInChI=1S/C17H28N2O4/c1-3-5-8-19-12-14(11-15(19)20)16(21)18-9-6-13(7-10-18)17(22)23-4-2/h13-14H,3-12H2,1-2H3
InChIKeyKMXYDYAFBZNMDE-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.44
Rot. Bonds6

About ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate

ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate (PubChem CID 17082527) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate
PubChem CID17082527
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nameethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate
SMILESCCCCN1CC(C(=O)N2CCC(C(=O)OCC)CC2)CC1=O
InChIInChI=1S/C17H28N2O4/c1-3-5-8-19-12-14(11-15(19)20)16(21)18-9-6-13(7-10-18)17(22)23-4-2/h13-14H,3-12H2,1-2H3
InChIKeyKMXYDYAFBZNMDE-UHFFFAOYSA-N
XLogP1.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-(1-ethyl-2,5-dioxo-3-pyrrolidinyl)-4-piperidinecarboxylate
CID 2982548
Ethyl 1-{[1-(pyrrolidin-1-ylsulfonyl)piperidin-4-yl]carbonyl}piperidine-4-carboxylate
CID 3245402
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
Ethyl 1-[(2,5-dioxopyrrolidin-1-yl)methyl]piperidine-4-carboxylate
CID 753279
tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 42544012
Isonipecotic acid, N-methoxycarbonyl-, propyl ester
CID 91725475
Isonipecotic acid, N-(3-methylbutyryl)-, propyl ester
CID 91725535
Isonipecotic acid, N-(3-methylbutyryl)-, butyl ester
CID 91728398
Isonipecotic acid, N-methoxycarbonyl-, isobutyl ester
CID 91728435
Isonipecotic acid, N-methoxycarbonyl-, butyl ester
CID 91728456

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate (CID 17082527) is ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate is CCCCN1CC(C(=O)N2CCC(C(=O)OCC)CC2)CC1=O.
What is the InChIKey of ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is KMXYDYAFBZNMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-3-5-8-19-12-14(11-15(19)20)16(21)18-9-6-13(7-10-18)17(22)23-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate?
ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 17082527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).